5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

C14H12Br2OS — CID 65278298

IUPAC5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(Br)c(C(Br)c2ccc3c(c2)CCO3)s1
InChIInChI=1S/C14H12Br2OS/c1-8-6-11(15)14(18-8)13(16)10-2-3-12-9(7-10)4-5-17-12/h2-3,6-7,13H,4-5H2,1H3
InChIKeyUCDCPSLOMQIQSV-UHFFFAOYSA-N
MW388.12 g/mol
LogP5.24
Rot. Bonds2

About 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 65278298) has the molecular formula C14H12Br2OS and a molecular weight of 388.12 g/mol. Its IUPAC name is 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID65278298
Molecular FormulaC14H12Br2OS
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(Br)c(C(Br)c2ccc3c(c2)CCO3)s1
InChIInChI=1S/C14H12Br2OS/c1-8-6-11(15)14(18-8)13(16)10-2-3-12-9(7-10)4-5-17-12/h2-3,6-7,13H,4-5H2,1H3
InChIKeyUCDCPSLOMQIQSV-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.12
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 65278850
5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81112440
5-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63439179
5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104661813
3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
CID 65283694
5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81477363
6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81284360
5-[bromo-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 79084281
5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442832
1-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 61473512
1-(2,5-dibromophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 62200884

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (CID 65278298) is 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is Cc1cc(Br)c(C(Br)c2ccc3c(c2)CCO3)s1.
What is the InChIKey of 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is UCDCPSLOMQIQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2OS/c1-8-6-11(15)14(18-8)13(16)10-2-3-12-9(7-10)4-5-17-12/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 388.12 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 65278298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).